(4E,5S)-1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C24H18N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H18N2O5 |
| Smiles | [O-][N+](c1ccc([C@@H](/C(/C2=O)=C(/c3ccccc3)\O)N(Cc3ccccc3)C2=O)cc1)=O |
| InChI | InChI=1S/C24H18N2O5/c27-22(18-9-5-2-6-10-18)20-21(17-11-13-19(14-12-17)26(30)31)25(24(29)23(20)28)15-16-7-3-1-4-8-16/h1-14,21,27H,15H2/t21-/m0/s1 |
| InChIK | BAIPLELPHDEKAP-NRFANRHFSA-N |
| TotalMolweight | 414.416 |
| Molweight | 414.416 |
| MonoisotopicMass | 414.121573 |
| CLogP | 2.4356 |
| CLogS | -3.931 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 304.28 |
| Relative PSA | 0.2404 |
| PolarSurfaceArea | 103.43 |
| Druglikeness | -4.5304 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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